GENERAL INFO

Title: 000100310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -856.807443110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9583 -1.0343 0.7236 1.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3182 -95.9033 -98.6524 5.0177 0.2296 -11.9951

JOB |

Energies

Energy Value Units
SCF Done: -856.807435005 Eh
Zero-point correction 0.229825 Eh
Thermal correction to Energy 0.246937 Eh
Thermal correction to Enthalpy 0.247881 Eh
Thermal correction to Gibbs Free Energy 0.181345 Eh
Sum of electronic and zero-point Energies -856.577610 Eh
Sum of electronic and thermal Energies -856.560498 Eh
Sum of electronic and thermal Enthalpies -856.559554 Eh
Sum of electronic and thermal Free Energies -856.626090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9618 -1.0679 0.6682 1.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7275 -94.8230 -99.7621 4.9086 0.8543 -11.7471

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